Compound Detail
CHEMBL5186978
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL5186978 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GTVLCHCOKLXHLY-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
14
PK Parameters
14
Publications
0
Known Names
Molecular Properties
459.5
MW (Da)
2.69
ALogP
7
HBA
0
HBD
102.6
PSA (Ų)
0.56
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.21
Ki 1 meas. best 8.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; alpha-5/beta-3/gamma-2 CHEMBL2094122 | Ki | 8.39 | 8.39 | 4.1 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.21 | 5.21 | 6200.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 4.84 | 4.84 | 14600.0 | 1 |
| Cytochrome P450 2B6 CHEMBL4729 | IC50 | 4.68 | 4.68 | 20800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 407.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 146.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 6.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 29.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 41.3 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 250.27 | nM | Rattus norvegicus |
| F | 35.8 | % | Rattus norvegicus |
| F | 35.8 | % | Rattus norvegicus |
| F | 12.6 | % | Canis lupus familiaris |
| F | 6.7 | % | Canis lupus familiaris |
| T1/2 | 0.53 | hr | Rattus norvegicus |
| T1/2 | 1.17 | hr | Rattus norvegicus |
| Tmax | 0.5 | hr | Rattus norvegicus |
| Vd | 1.9 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA-A receptor; alpha-5/beta-3/gamma-2 | Ki | = | 4.1 | nM | 8.39 | Displacement of [3H]Ro151788 from human recombinant alpha5beta3gamma2 GABAA rece... | 35584373 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 6200.0 | nM | 5.21 | Inhibition of hERG expressed in CHO cells stably at -80 mV holding potential by ... | 35584373 |
| Cytochrome P450 2C19 | IC50 | = | 14600.0 | nM | 4.84 | Inhibition of CYP2C19 (unknown origin) | 35584373 |
| Cytochrome P450 2B6 | IC50 | = | 20800.0 | nM | 4.68 | Inhibition of CYP2B6 (unknown origin) | 35584373 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35584373 | 10.1021/acs.jmedchem.2c00414 | ADMET | 38 |
| 35584373 | 10.1021/acs.jmedchem.2c00414 | Rattus norvegicus | 6 |
| 35584373 | 10.1021/acs.jmedchem.2c00414 | GABA-A receptor; alpha-1/beta-3/gamma-2 | 3 |
| 35584373 | 10.1021/acs.jmedchem.2c00414 | GABA-A receptor; alpha-5/beta-3/gamma-2 | 3 |
| 35584373 | 10.1021/acs.jmedchem.2c00414 | No relevant target | 3 |
| 35584373 | 10.1021/acs.jmedchem.2c00414 | Cytochrome P450 2D6 | 1 |
| 35584373 | 10.1021/acs.jmedchem.2c00414 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 35584373 | 10.1021/acs.jmedchem.2c00414 | Unchecked | 1 |
| 35584373 | 10.1021/acs.jmedchem.2c00414 | Cytochrome P450 1A2 | 1 |
| 35584373 | 10.1021/acs.jmedchem.2c00414 | Cytochrome P450 2C8 | 1 |
| 35584373 | 10.1021/acs.jmedchem.2c00414 | Cytochrome P450 2C9 | 1 |
| 35584373 | 10.1021/acs.jmedchem.2c00414 | Cytochrome P450 3A4 | 1 |
| 35584373 | 10.1021/acs.jmedchem.2c00414 | Cytochrome P450 2B6 | 1 |
| 35584373 | 10.1021/acs.jmedchem.2c00414 | Cytochrome P450 2C19 | 1 |
Data from ChEMBL 36 via Core Engine